2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 16078
• Molecular Formular: C5H8ClN3O2
• Molecular Mass: 177.58892
• Monoisotopic Mass: 177.03050419
• SMILES: n1(C(C(=O)O)C)ncnc1.Cl
• Canonical SMILES: CC(n1cncn1)C(=O)O.Cl
• InChI: InChI=1S/C5H7N3O2.ClH/c1-4(5(9)10)8-3-6-2-7-8;/h2-4H,1H3,(H,9,10);1H
• InChIKey: SARYQFBPYCQDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride; 2-[1,2,4]Triazol-1-yl-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD06801318
• PubChem SID: 160979385
• PubChem CID: 45075154

CALCULATED PROPERTIES

• Acid pKa: 3.2901528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5607
• LogD (pH = 7.4): -3.6920273
• Log P: -0.5798212
• Molar Refractivity: 44.714 cm^3
• Polarizability: 12.432853 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.83

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%